5-Amino-1-phenylpyrazole

Base Information

• Chemical Name: 5-Amino-1-phenylpyrazole
• CAS No.: 826-85-7
• Molecular Formula: C9H9N3
• Molecular Weight: 159.191
• Hs Code.: 2933199090
• European Community (EC) Number: 212-563-1
• NSC Number: 75786
• DSSTox Substance ID: DTXSID80231911
• Nikkaji Number: J38.370H
• Wikidata: Q72440883
• ChEMBL ID: CHEMBL1411600
• Mol file: 826-85-7.mol

Synonyms:5-Amino-1-phenylpyrazole;826-85-7;1-Phenyl-1H-pyrazol-5-amine;1-Phenyl-5-aminopyrazole;2-phenylpyrazol-3-amine;1H-Pyrazol-5-amine, 1-phenyl-;Pyrazole, 5-amino-1-phenyl-;1-Phenylpyrazol-5-ylamine;5-Amino-1-phenyl-1H-pyrazole;C9H9N3;EINECS 212-563-1;BRN 0123558;AI3-61062;MLS000736822;5-25-09-00401 (Beilstein Handbook Reference);NSC75786;5-amino-1-phenyl pyrazole;5-amino-1-phenyl-pyrazole;Cambridge id 5102412;NCIOpen2_000761;Oprea1_726805;SCHEMBL433371;1-Phenyl-5-amino-1H-pyrazole;2-phenyl-2H-pyrazol-3-ylamine;CHEMBL1411600;ZVNYYNAAEVZNDW-UHFFFAOYSA-;DTXSID80231911;HMS1577C15;HMS2884P13;BCP27118;MFCD00020734;NSC 75786;NSC-75786;STK328079;AKOS005203340;CS-W007011;NCGC00246870-01;AC-27835;DS-13652;SMR000528336;LS-128034;A0174;FT-0619966;EN300-64983;Z415654458;26-85-7

Chemical Property of 5-Amino-1-phenylpyrazole

Chemical Property:

• Vapor Pressure: 0.000267mmHg at 25°C
• Melting Point: 51°C
• Refractive Index: 1.641
• Boiling Point: 323.2 °C at 760 mmHg
• PKA: 3.17±0.10(Predicted)
• Flash Point: 149.2 °C
• PSA: 43.84000
• Density: 1.2 g/cm³
• LogP: 2.03570
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.079647300
• Heavy Atom Count: 12
• Complexity: 143

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Amino-1-phenylpyrazole ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=CC=N2)N
• Uses: 5-Amino-1-phenylpyrazole is a reagent that is used in the synthesis of sulfaphenazole(S689020) derivatives as inhibitors and tools for comparing active sites of human liver cytochromes P 450 2C subfamily.

Technology Process of 5-Amino-1-phenylpyrazole

There total 20 articles about 5-Amino-1-phenylpyrazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate (16078-71-0) → 1-phenylpyrazol-5-amine (826-85-7)

Guidance literature:

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate; With hydrogenchloride; water; Reflux;

With ammonium hydroxide; In water;

Reference yield: 90.0%

3-methoxy-2-propenenitrile (60838-50-8) + phenylhydrazine (100-63-0) → 1-phenylpyrazol-5-amine (826-85-7)

Guidance literature:

With acetic acid; In toluene; at 120 ℃; for 1h; Solvent; Time; Reagent/catalyst; Sealed tube; Microwave irradiation;

DOI:10.1016/j.tet.2013.07.055

Reference yield: 90.0%

5-Amino-4-cyano-1-phenylpyrazole (5334-43-0) → 1-phenylpyrazol-5-amine (826-85-7)

Guidance literature:

With phosphoric acid; at 170 - 180 ℃; for 20h;

DOI:10.1139/v88-074

upstream raw materials:

5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

3-(N'-phenyl-hydrazino)-propionitrile

5-Amino-4-cyano-1-phenylpyrazole

Downstream raw materials:

N₄-Acetylsulfaphenazole

1-Phenyl-5-{[1-piperidin-1-yl-meth-(E)-ylidene]-amino}-1H-pyrazole-4-carbaldehyde

2-[(2-Phenyl-2H-pyrazol-3-ylamino)-methylene]-malononitrile

1-phenyl-1H-pyrazolo[3,4-b]pyridine

Refernces

• 1、 Hoda, Nasimul,Maqbool, Mudasir,Rajvansh, Roshani,Srividya, Kottapalli. "Deciphering the robustness of pyrazolo-pyridine carboxylate core structure-based compounds for inhibiting α-synuclein in transgenic C. elegans model of Synucleinopathy". . . Retrieved 2020/07/21.
• 2、 -. "COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH STING ACTIVITY". Page/Page column 174-175. . Retrieved 2020/07/31.